2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide

C18H16ClFN4O — CID 1224527

IUPAC2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cccnc1Cl
InChIInChI=1S/C18H16ClFN4O/c1-11-16(22-18(25)15-4-3-9-21-17(15)19)12(2)24(23-11)10-13-5-7-14(20)8-6-13/h3-9H,10H2,1-2H3,(H,22,25)
InChIKeyIXIOLRUZFGNEIL-UHFFFAOYSA-N
MW358.80 g/mol
LogP3.99
Rot. Bonds4

About 2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide

2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide (PubChem CID 1224527) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide
PubChem CID1224527
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cccnc1Cl
InChIInChI=1S/C18H16ClFN4O/c1-11-16(22-18(25)15-4-3-9-21-17(15)19)12(2)24(23-11)10-13-5-7-14(20)8-6-13/h3-9H,10H2,1-2H3,(H,22,25)
InChIKeyIXIOLRUZFGNEIL-UHFFFAOYSA-N
XLogP3.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide (CID 1224527) is 2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide?
The InChIKey is IXIOLRUZFGNEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-11-16(22-18(25)15-4-3-9-21-17(15)19)12(2)24(23-11)10-13-5-7-14(20)8-6-13/h3-9H,10H2,1-2H3,(H,22,25).
What are the key properties of 2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide?
2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide has a molecular weight of 358.80 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 1224527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).